ACCESSION: MSBNK-NaToxAq-NA001941
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8
CH$NAME: Anabasine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14N2
CH$EXACT_MASS: 162.1157
CH$SMILES: C1CCC(NC1)C1=CC=CN=C1
CH$IUPAC: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
CH$LINK: INCHIKEY
MTXSIJUGVMTTMU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2181
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.468 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-014l-6900000000-bf49f29c63c813cf4d64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.08
67.0542 C5H7+ 1 67.0542 -0.79
77.0385 C6H5+ 1 77.0386 -0.66
78.0338 C5H4N+ 1 78.0338 -0.08
79.0417 C5H5N+ 1 79.0417 1.21
80.0495 C5H6N+ 1 80.0495 0.36
84.0809 C5H10N+ 1 84.0808 1.1
90.0465 C7H6+ 1 90.0464 0.81
91.0543 C7H7+ 1 91.0542 0.35
92.0495 C6H6N+ 1 92.0495 0.44
93.0573 C6H7N+ 1 93.0573 0.23
94.0651 C6H8N+ 1 94.0651 -0.1
103.0544 C8H7+ 1 103.0542 2.13
104.0495 C7H6N+ 1 104.0495 0.68
106.0651 C7H8N+ 1 106.0651 0.19
115.0545 C9H7+ 1 115.0542 2.11
117.0573 C8H7N+ 1 117.0573 0.39
118.0652 C8H8N+ 1 118.0651 0.31
120.0808 C8H10N+ 1 120.0808 -0.02
128.062 C10H8+ 1 128.0621 -0.69
130.0651 C9H8N+ 1 130.0651 0.02
131.0731 C9H9N+ 1 131.073 0.82
132.081 C9H10N+ 1 132.0808 1.5
134.0967 C9H12N+ 1 134.0964 2.03
143.0726 C10H9N+ 1 143.073 -2.26
144.0809 C10H10N+ 1 144.0808 0.61
146.097 C10H12N+ 1 146.0964 3.84
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0386 18866.6 176
67.0542 1890.8 17
77.0385 3088.1 28
78.0338 3037.6 28
79.0417 7243 67
80.0495 9709.1 90
84.0809 4417.7 41
90.0465 8109.2 75
91.0543 87195.2 816
92.0495 55436.3 518
93.0573 48160.5 450
94.0651 14621.5 136
103.0544 1964.2 18
104.0495 2310.8 21
106.0651 17596 164
115.0545 2104.4 19
117.0573 106713.9 999
118.0652 91216.1 853
120.0808 6067.9 56
128.062 3034.4 28
130.0651 82970.7 776
131.0731 11032.6 103
132.081 7584.1 70
134.0967 1730.7 16
143.0726 1916.3 17
144.0809 9886.5 92
146.097 1876.5 17
//
